Search results for "free parameter"
showing 10 items of 49 documents
Coarse-grained models of double-stranded DNA based on experimentally determined knotting probabilities
2018
Abstract To accurately model double-stranded DNA in a manner that is computationally efficient, coarse-grained models of DNA are introduced, where model parameters are selected by fitting the spectrum of observable DNA knots: We develop a general method to fit free parameters of coarse-grained chain models by comparing experimentally obtained knotting probabilities of short DNA chains to knotting probabilities that are computed in Monte Carlo simulations, resulting in coarse-grained DNA models which are tailored to reflect DNA topology in the best possible way. The method is exemplified by fitting ideal chain models as well as a bead-spring model with excluded volume interactions, to model …
Description of hard-sphere crystals and crystal-fluid interfaces: a comparison between density functional approaches and a phase-field crystal model.
2012
In materials science the phase field crystal approach has become popular to model crystallization processes. Phase field crystal models are in essence Landau-Ginzburg-type models, which should be derivable from the underlying microscopic description of the system in question. We present a study on classical density functional theory in three stages of approximation leading to a specific phase field crystal model, and we discuss the limits of applicability of the models that result from these approximations. As a test system we have chosen the three--dimensional suspension of monodisperse hard spheres. The levels of density functional theory that we discuss are fundamental measure theory, a …
Permeability of three-dimensional random fiber webs
1998
We report the results of essentially ab initio simulations of creeping flow through large threedimensional random fiber webs that closely resemble fibrous sheets such as paper and nonwoven fabrics. The computational scheme used in this Letter is that of the lattice-Boltzmann method and contains no free parameters concerning the properties of the porous medium or the dynamics of the flow. The computed permeability of the web is found to be in good agreement with experimental data, and confirms that permeability depends exponentially on porosity over a large range of porosity. [S0031-9007(97)05087-4]
A STUDY OF THE πN SCATTERING DATA WITH JP = 3/2- AND A PROOF OF THE EXISTENCE OF THE N*(1700)
2014
Using an interaction extracted from the local hidden gauge Lagrangians and the coupled channels ρN (s-wave), πN (d-wave), πΔ (s-wave) and πΔ (d-wave), we look in the region of [Formula: see text] and we find two resonances dynamically generated which are naturally associated to the N*(1520)(3/2-) and N*(1700)(3/2-). The N*(1700)(3/2-) appears neatly as a pole in the complex plane. The free parameters of the theory are chosen to fit the πN (d-wave) data. The unitary coupled channel approach followed here, in connection with the experimental data, leads automatically to a pole in the 1700 MeV region and makes this second 3/2- resonance unavoidable.
Multiscale modelling of structure formation of C$_{60}$ on insulating CaF$_2$ substrates
2021
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales, and one typically resorts to kinetic Monte Carlo (KMC) simulations. However, KMC simulations require as input transition rates and their dependence on external parameters (such as temperature). Experimental data allow only limited and indirect access to these rates, and models are often oversimplified. Here, we follow a bottom-up approach and aim at systematically constructing all relevant rates for an example system that has shown interesting properties in experiments, buckminsterfull…
Bounding principles for elastic-plastic-creeping solids loaded below and above the shakedown limit
1982
Solids of elastic-perfectly plastic creeping material subjected to variable loads are considered within the infinitesimal displacement framework and a bounding principle is presented which holds below and above the shakedown limit. Through the choice of some free parameters, this principle generates a number of deformation bounds with practical meanings, some of wich coincide with known results for creeping and noncreeping material, while others constitute new results or generalizations of known results. The topic will be further studied in a subsequent paper [35].
Advanced models for smart multilayered plates based on Reissner Mixed Variational Theorem
2017
In the present work, families of equivalent singe layer and layer-wise models for the static and free vibrations analysis of magneto-electro-elastic multilayered plates are developed. The models are defined in the framework of a unified formulation, which offers a systematic approach for generating refined plate theories through suitable expansions of the through-the-thickness components of the relevant fields, considering the expansion order as a free parameter. The key features of the developed formulation are: a) the condensation of the electric and magnetic description into the mechanical representation, based on the quasi-static electric-magnetic approximation, which allows to reduce t…
Born-Infeld Gravity: Constraints from Light-by-Light Scattering and an Effective Field Theory Perspective
2021
By using a novel technique that establishes a correspondence between general relativity and metric-affine theories based on the Ricci tensor, we are able to set stringent constraints on the free parameter of Born-Infeld gravity from the ones recently obtained for Born-Infeld electrodynamics by using light-by-light scattering data from ATLAS. We also discuss how these gravity theories plus matter fit within an effective field theory framework.
ComPWA: A common amplitude analysis framework for PANDA
2014
A large part of the physics program of the PANDA experiment at FAIR deals with the search for new conventional and exotic hadronic states like e.g. hybrids and glueballs. For many analyses PANDA will need an amplitude analysis, e.g. a partial wave analysis (PWA), to identify possible candidates and for the classification of known states. Therefore, a new, agile and efficient amplitude analysis framework ComPWA is under development. It is modularized to provide easy extension with models and formalisms as well as fitting of multiple datasets, even from different experiments. Experience from existing PWA programs was used to fix the requirements of the framework and to prevent it from restric…
Modeling the magnetic properties of lanthanide complexes: relationship of the REC parameters with Pauling electronegativity and coordination number
2015
In a previous study, we introduced the Radial Effective Charge (REC) model to study the magnetic properties of lanthanide single ion magnets. Now, we perform an empirical determination of the effective charges (Zi) and radial displacements (Dr) of this model using spectroscopic data. This systematic study allows us to relate Dr and Zi with chemical factors such as the coordination number and the electronegativities of the metal and the donor atoms. This strategy is being used to drastically reduce the number of free parameters in the modeling of the magnetic and spectroscopic properties of f-element complexes. SPINMOL FP7-ERC-247384 ERC-CoG-647301 DECRESIM MAT2011-22785 MAT2014-56143-R CTQ2…